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	hartrees
Energy at 0K	-608.232198
Energy at 298.15K	-608.238101
HF Energy	-608.232198
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3154	1.80
2	A	3191	3128	3.54
3	A	3089	3029	18.08
4	A	3056	2996	18.15
5	A	2995	2937	29.78
6	A	1543	1513	22.03
7	A	1481	1452	23.94
8	A	1478	1449	5.47
9	A	1455	1427	33.81
10	A	1411	1383	1.01
11	A	1326	1300	11.83
12	A	1238	1214	1.73
13	A	1149	1127	4.39
14	A	1054	1033	3.95
15	A	1008	988	9.22
16	A	929	911	15.48
17	A	867	850	28.41
18	A	801	786	11.97
19	A	773	758	42.16
20	A	692	679	5.77
21	A	651	638	3.10
22	A	631	618	0.47
23	A	550	539	2.55
24	A	476	466	1.44
25	A	328	322	2.24
26	A	224	219	3.49
27	A	118	116	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	1.561	2.040	-0.000
C2	-0.958	-0.036	0.000
C3	0.907	1.171	-0.000
H4	-2.889	0.304	0.886
H5	-2.748	-1.238	-0.000
H6	-2.890	0.305	-0.885
C7	-2.453	-0.181	0.000
S8	1.580	-0.452	0.000
N9	-0.398	1.234	0.000
H10	-0.238	-2.136	-0.001
C11	-0.045	-1.067	-0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2640	1.0878	4.8589	5.4148	4.8585	4.5876	2.4921	2.1182	4.5465	3.4981
C2	3.2640		2.2210	2.1524	2.1570	2.1523	1.5023	2.5717	1.3882	2.2197	1.3770
C3	1.0878	2.2210		3.9936	4.3778	3.9933	3.6215	1.7573	1.3061	3.4990	2.4325
H4	4.8589	2.1524	3.9936		1.7843	1.7711	1.1003	4.6189	2.8034	3.7107	3.2795
H5	5.4148	2.1570	4.3778	1.7843		1.7843	1.0976	4.3993	3.4116	2.6663	2.7084
H6	4.8585	2.1523	3.9933	1.7711	1.7843		1.1003	4.6192	2.8031	3.7110	3.2797
C7	4.5876	1.5023	3.6215	1.1003	1.0976	1.1003		4.0421	2.4954	2.9542	2.5655
S8	2.4921	2.5717	1.7573	4.6189	4.3993	4.6192	4.0421		2.5993	2.4775	1.7380
N9	2.1182	1.3882	1.3061	2.8034	3.4116	2.8031	2.4954	2.5993		3.3737	2.3285
H10	4.5465	2.2197	3.4990	3.7107	2.6663	3.7110	2.9542	2.4775	3.3737		1.0853
C11	3.4981	1.3770	2.4325	3.2795	2.7084	3.2797	2.5655	1.7380	2.3285	1.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.732	H1	C3	N9	124.194
C2	C7	H4	110.580	C2	C7	H5	111.277
C2	C7	H6	110.583	C2	N9	C3	111.091
C2	C11	S8	110.593	C2	C11	H10	128.260
C3	S8	C11	88.662	H4	C7	H5	108.510
H4	C7	H6	107.255	H5	C7	H6	108.513
C7	C2	N9	119.313	C7	C2	C11	126.107
S8	C3	N9	115.074	S8	C11	H10	121.147
N9	C2	C11	114.581

All results from a given calculation for C₄H₅NS (4-Methylthiazole)

using model chemistry: B97D3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.186
2	C	0.301
3	C	-0.141
4	H	0.177
5	H	0.158
6	H	0.177
7	C	-0.517
8	S	0.236
9	N	-0.370
10	H	0.179
11	C	-0.386

	x	y	z	Total
	0.025	-1.112	0.000	1.113
CHELPG
AIM
ESP

	x	y	z
x	12.118	-0.241	-0.000
y	-0.241	9.668	0.001
z	-0.000	0.001	4.942

<r²>	181.179
(<r²>)^1/2	13.460

All results from a given calculation for C4H5NS (4-Methylthiazole)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₅NS (4-Methylthiazole)